N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrrolidin-2-yl]sulfanylacetamide

C25H31Cl2N3O2S — CID 142649949

IUPACN-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrrolidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(C2CCC(SCC(=O)NCC3CCN(Cc4cccc(Cl)c4Cl)C3)N2)cc1
InChIInChI=1S/C25H31Cl2N3O2S/c1-32-20-7-5-18(6-8-20)22-9-10-24(29-22)33-16-23(31)28-13-17-11-12-30(14-17)15-19-3-2-4-21(26)25(19)27/h2-8,17,22,24,29H,9-16H2,1H3,(H,28,31)
InChIKeyYWXUXDKQCPDETE-UHFFFAOYSA-N
MW508.52 g/mol
LogP5.12
Rot. Bonds9

About N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrrolidin-2-yl]sulfanylacetamide

N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrrolidin-2-yl]sulfanylacetamide (PubChem CID 142649949) has the molecular formula C25H31Cl2N3O2S and a molecular weight of 508.52 g/mol. Its IUPAC name is N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrrolidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrrolidin-2-yl]sulfanylacetamide
PubChem CID142649949
Molecular FormulaC25H31Cl2N3O2S
Molecular Weight508.52 g/mol
Exact Mass507.15
IUPAC NameN-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrrolidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(C2CCC(SCC(=O)NCC3CCN(Cc4cccc(Cl)c4Cl)C3)N2)cc1
InChIInChI=1S/C25H31Cl2N3O2S/c1-32-20-7-5-18(6-8-20)22-9-10-24(29-22)33-16-23(31)28-13-17-11-12-30(14-17)15-19-3-2-4-21(26)25(19)27/h2-8,17,22,24,29H,9-16H2,1H3,(H,28,31)
InChIKeyYWXUXDKQCPDETE-UHFFFAOYSA-N
XLogP5.12
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.52
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 22115371
N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 22115368
(3S)-1-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 99930436
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 16895674
3-hydroxy-N-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]benzamide
CID 95194185
2-[2-[2-[[(2S)-4-[(2,3-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetic acid
CID 89181655
3-(chloromethyl)-1-[(2,3-dichlorophenyl)methyl]pyrrolidine
CID 107309985
N-[[1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 23723842
1-[(2-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 25246790
N-[[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 55083146
1-ethyl-3-[[1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]methyl]urea
CID 56739137
methyl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980671

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrrolidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrrolidin-2-yl]sulfanylacetamide (CID 142649949) is N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrrolidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrrolidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrrolidin-2-yl]sulfanylacetamide is COc1ccc(C2CCC(SCC(=O)NCC3CCN(Cc4cccc(Cl)c4Cl)C3)N2)cc1.
What is the InChIKey of N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrrolidin-2-yl]sulfanylacetamide?
The InChIKey is YWXUXDKQCPDETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N3O2S/c1-32-20-7-5-18(6-8-20)22-9-10-24(29-22)33-16-23(31)28-13-17-11-12-30(14-17)15-19-3-2-4-21(26)25(19)27/h2-8,17,22,24,29H,9-16H2,1H3,(H,28,31).
What are the key properties of N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrrolidin-2-yl]sulfanylacetamide?
N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrrolidin-2-yl]sulfanylacetamide has a molecular weight of 508.52 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrrolidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 142649949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).